Information card for entry 2202480

Structure parameters

• Chemical name: Dipotassium aquabis(pyrazine-2,3-dicarboxylato-κ^2^N,O)cuprate(II) hexahydrate
• Formula: C12 H18 Cu K2 N4 O15
• Calculated formula: C12 H18 Cu K2 N4 O15
• SMILES: [Cu]12([n]3c(c(ncc3)C(=O)[O-])C(=O)O1)([n]1c(c(ncc1)C(=O)[O-])C(=O)O2)[OH2].[K+].[K+].O.O.O.O.O.O
• Title of publication: Dipotassium aquabis(pyrazine-2,3-dicarboxylato-κ^2^<i>N</i>,<i>O</i>)cuprate(II) hexahydrate
• Authors of publication: Castillo, Oscar; Beobide, Garikoitz; Luque, Antonio; Román , Pascual
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: m800 - m802
• a: 6.83 ± 0.001 Å
• b: 11.339 ± 0.002 Å
• c: 14.627 ± 0.002 Å
• α: 94.58 ± 0.01°
• β: 95.92 ± 0.01°
• γ: 102.54 ± 0.02°
• Cell volume: 1093.8 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No